5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)

C135H155BrClF8N39O12 — CID 160551492

About 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)

5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) (PubChem CID 160551492) has the molecular formula C135H155BrClF8N39O12 and a molecular weight of 2783.33 g/mol. Its IUPAC name is 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine).

Molecular Properties

• Compound Name: 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)
• PubChem CID: 160551492
• Molecular Formula: C135H155BrClF8N39O12
• Molecular Weight: 2783.33 g/mol
• Exact Mass: 2780.15
• IUPAC Name: 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)
• SMILES: CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.Fc1cnc(Cl)nc1-c1cc(F)c2nc3n(c2c1)CCCC3.Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1cc(F)c2nc3n(c2c1)CCCC3.Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1cc(F)c2nc3n(c2c1)CCCC3.O=[N+]([O-])c1ccc(Br)cn1
• InChI: InChI=1S/C29H32F2N8O2.2C24H24F2N8.C15H11ClF2N4.C14H20N4O4.C14H22N4O2.C10H19NO2.C5H3BrN2O2/c1-29(2,3)41-28(40)38-12-10-37(11-13-38)19-7-8-23(32-16-19)34-27-33-17-21(31)25(36-27)18-14-20(30)26-22(15-18)39-9-5-4-6-24(39)35-26;2*25-17-11-15(12-19-23(17)31-21-3-1-2-8-34(19)21)22-18(26)14-29-24(32-22)30-20-5-4-16(13-28-20)33-9-6-27-7-10-33;16-15-19-7-10(18)13(21-15)8-5-9(17)14-11(6-8)22-4-2-1-3-12(22)20-14;1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;1-10(2,3)13-9(12)11-7-5-4-6-8-11;6-4-1-2-5(7-3-4)8(9)10/h7-8,14-17H,4-6,9-13H2,1-3H3,(H,32,33,34,36);2*4-5,11-14,27H,1-3,6-10H2,(H,28,29,30,32);5-7H,1-4H2;4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);4-8H2,1-3H3;1-3H
• InChIKey: QYDBQOKADKPUEX-UHFFFAOYSA-N
• XLogP: 24.30
• TPSA: 558.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 17
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2783.33
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?

The IUPAC name of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) (CID 160551492) is 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine).

What is the SMILES notation for 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?

The canonical SMILES for 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) is CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.Fc1cnc(Cl)nc1-c1cc(F)c2nc3n(c2c1)CCCC3.Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1cc(F)c2nc3n(c2c1)CCCC3.Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1cc(F)c2nc3n(c2c1)CCCC3.O=[N+]([O-])c1ccc(Br)cn1.

What is the InChIKey of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?

The InChIKey is QYDBQOKADKPUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O2.2C24H24F2N8.C15H11ClF2N4.C14H20N4O4.C14H22N4O2.C10H19NO2.C5H3BrN2O2/c1-29(2,3)41-28(40)38-12-10-37(11-13-38)19-7-8-23(32-16-19)34-27-33-17-21(31)25(36-27)18-14-20(30)26-22(15-18)39-9-5-4-6-24(39)35-26;2*25-17-11-15(12-19-23(17)31-21-3-1-2-8-34(19)21)22-18(26)14-29-24(32-22)30-20-5-4-16(13-28-20)33-9-6-27-7-10-33;16-15-19-7-10(18)13(21-15)8-5-9(17)14-11(6-8)22-4-2-1-3-12(22)20-14;1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;1-10(2,3)13-9(12)11-7-5-4-6-8-11;6-4-1-2-5(7-3-4)8(9)10/h7-8,14-17H,4-6,9-13H2,1-3H3,(H,32,33,34,36);2*4-5,11-14,27H,1-3,6-10H2,(H,28,29,30,32);5-7H,1-4H2;4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);4-8H2,1-3H3;1-3H.

What are the key properties of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?

5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) has a molecular weight of 2783.33 g/mol, XLogP of 24.30, 17 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;8-(2-chloro-5-fluoropyrimidin-4-yl)-6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole;bis(5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) is sourced from PubChem (CID 160551492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).